CID 71528459

Htl9936

Structural Information

Molecular Formula
C20H35N3O3
SMILES
CCOC(=O)N1CCC[C@@H](CC1)N2CCC(CC2)C(=O)NC3(CCC3)C
InChI
InChI=1S/C20H35N3O3/c1-3-26-19(25)23-12-4-6-17(9-15-23)22-13-7-16(8-14-22)18(24)21-20(2)10-5-11-20/h16-17H,3-15H2,1-2H3,(H,21,24)/t17-/m0/s1
InChIKey
AQEAWDQQWHVFAX-KRWDZBQOSA-N
Compound name
ethyl (4S)-4-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

23
Patents

365.26785 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.27513 191.6
[M+Na]+ 388.25707 188.7
[M-H]- 364.26057 196.4
[M+NH4]+ 383.30167 195.1
[M+K]+ 404.23101 192.7
[M+H-H2O]+ 348.26511 177.0
[M+HCOO]- 410.26605 200.6
[M+CH3COO]- 424.28170 218.9
[M+Na-2H]- 386.24252 187.6
[M]+ 365.26730 189.6
[M]- 365.26840 189.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe